ChemSpider 2D Image | 2-Adamantanol | C10H16O

2-Adamantanol

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID57723

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Adamantanol [ACD/IUPAC Name]
2-Adamantanol [German] [ACD/IUPAC Name]
2-Adamantanol [French] [ACD/IUPAC Name]
700-57-2 [RN]
adamantan-2-ol
Tricyclo[3.3.1.1<3,7>]decan-2-ol
Tricyclo[3.3.1.13,7]decan-2-ol [ACD/Index Name]
211-846-7 [EINECS]
2-Hydroxyadamantane
MFCD00074744 [MDL number]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC193480 [DBID]
ZINC01733114 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10697
      H302+H312+H332 W&J PharmaChem, Inc. [300021]
      IRRITANT Matrix Scientific 063697
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [300021]
  • Gas Chromatography
    • Retention Index (Kovats):

      1069 (estimated with error: 174) NIST Spectra mainlib_227510, replib_108294, replib_188102, replib_343210
      1358 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 700572; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Suslov, I.A.; Rudenko, B.A.; Arzamastsev, A.P., Capillary chromatography of adamantane derivatives, Zh. Anal. Khim., 43, 1988, 328-332.) NIST Spectra nist ri
      1348 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 700572; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri
      1366 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 175 C; CAS no: 700572; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri
      1381 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 190 C; CAS no: 700572; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri
      1944 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 145 C; CAS no: 700572; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri
      1962 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 700572; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri
      1983 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 175 C; CAS no: 700572; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1383 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 700572; Active phase: OV-101; Data type: Normal alkane RI; Authors: Triska, J.; Vodicka, L., Characterization of ditopic oxygen-containing adamantane derivatives by capillary gas chromatography and thin-layer chromatography, Sbornik Vysoke Skoly Chemisco-Techlogicke v Praze, D59, 1991, 91-100.) NIST Spectra nist ri
      1395 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 210 C; CAS no: 700572; Active phase: OV-101; Data type: Normal alkane RI; Authors: Triska, J.; Vodicka, L., Characterization of ditopic oxygen-containing adamantane derivatives by capillary gas chromatography and thin-layer chromatography, Sbornik Vysoke Skoly Chemisco-Techlogicke v Praze, D59, 1991, 91-100.) NIST Spectra nist ri
      1404 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 220 C; CAS no: 700572; Active phase: OV-101; Data type: Normal alkane RI; Authors: Triska, J.; Vodicka, L., Characterization of ditopic oxygen-containing adamantane derivatives by capillary gas chromatography and thin-layer chromatography, Sbornik Vysoke Skoly Chemisco-Techlogicke v Praze, D59, 1991, 91-100.) NIST Spectra nist ri
      1405 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 700572; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Kurbatova, S.; Kolosova, E.; Solovova, N.; Finkelshtein, E.; Zemtsova, M., Gas-chromatographic investigation of adamantane oxygen derivatives, Vestn. Samara State Univ., 4(18), 2000, 167-172.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 255.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.2±6.0 kJ/mol
Flash Point: 105.5±10.9 °C
Index of Refraction: 1.555
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.03
ACD/KOC (pH 5.5): 470.63
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.03
ACD/KOC (pH 7.4): 470.63
Polar Surface Area: 20 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 136.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00855  (Modified Grain method)
    Subcooled liquid VP: 0.00894 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2147
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  544.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-006  atm-m3/mole
   Group Method:   4.06E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.977E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -3.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5812
   Biowin6 (MITI Non-Linear Model):   0.4183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5660
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.19 Pa (0.00894 mm Hg)
  Log Koa (Koawin est  ): 6.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-006 
       Octanol/air (Koa) model:  5.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.09E-005 
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  4.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9182 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.38
      Log Koc:  1.936 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.147 (BCF = 14.03)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1781  hours   (74.19 days)
    Half-Life from Model Lake : 1.953E+004  hours   (813.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.716           8.04         1000       
   Water     27.3            360          1000       
   Soil      71.9            720          1000       
   Sediment  0.162           3.24e+003    0          
     Persistence Time: 459 hr




                    

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